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PUBCHEM-ZINC01058940

 MMsINC code: MMs02762296
Type: Tautomer
Formula: C21H15N3OS
SMILES:   S\1\C(=C/c2ncccc2)\C(=O)N(/C/1=N\c1ccccc1)c1ccccc1
InChI:   InChI=1/C21H15N3OS/c25-20-19(15-17-11-7-8-14-22-17)26-21(23-16-9-3-1-4-10-16)24(20)18-12-5-2-6-13-18/h1-15H/b19-15+,23-21+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=164.14 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.437 g/mol  logS: -5.62194  SlogP: 4.8902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0793155  Sterimol/B1: 3.46812  Sterimol/B2: 4.15085  Sterimol/B3: 4.62005
  Sterimol/B4: 5.48473  Sterimol/L: 15.9936 
 
 Surface and Volume Properties
  Accessible surface: 552.597  Positive charged surface: 323.546  Negative charged surface: 229.051  Volume: 328.375
  Hydrophobic surface: 466.172  Hydrophilic surface: 86.425
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs02762295
PUBCHEM-ZINC01058940